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v2.1.0

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@dan2097 dan2097 released this 10 May 18:19
· 451 commits to master since this release
  • Added support for fractional multipliers e.g. hemihydrochloride
  • Added support for abbreviated common salts e.g. HCl
  • Added support for sandwich compounds e.g. ferrocene
  • Improved recognition of names missing the last 'e' (common in German)
  • Support for E/Z directly before double bond indication e.g. 2Z-ylidene, 2Z-ene
  • Improved support for functional class ethers e.g. "glycerol triglycidyl ether"
  • Added general support for names involving an ester formed from an alcohol and an ate group
  • Grignards reagents and certain compounds (e.g. uranium hexafluoride), are now treated as covalent rather than ionic
  • Added experimental support for outputting extended SMILES. Polymers and attachment points are annotated explicitly
  • Polymers when output as SMILES now have atom classes to indicate which end of the repeat unit is which
  • Support * as a superscript indicator e.g. 6 to mean superscript 6
  • Improved recognition of racemic stereochemistry terms
  • Added general support for names like "beta-alanine N,N-diacetic acid"
  • Allowed "one" and "ol" suffixes to be used in more cases where another suffix is also present
  • "ic acid halide" is not interpreted the same as "ic halide"
  • Fixed some cases where ambiguous operations were not considered ambiguous e.g. monosubstitututed phenyl
  • Improvements/bug fixes to heuristics for detecting when spaces are omitted from ether/ester names
  • Improved support for stereochemistry in older CAS index names
  • Many precision improvements e.g. cyclotriphosphazene, thiazoline, TBDMS/TBDPS protecting groups, S-substituted-methionine
  • Various minor bug fixes e.g. names containing "SULPH" not recognized
  • Minor vocabulary improvements

Internal XML Changes:

  • Synonymns of the same concept are now or-ed rather being seperate entities e.g. <token>tertiary|tert-|t-</token>